# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2024--Sun-Y-Mendelev-M-I-Zhang-F-et-al--Fe-Ni # implementation = 2024--Sun-Y--Fe-Ni--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2024-03-01 r Fe Ni Fe Fe Ni Ni 0.02 4.000000000e+13 4.000000000e+13 4.000000000e+13 0.04 1.500000000e+13 1.500000000e+13 1.500000000e+13 0.06 6.666666669e+12 6.666666669e+12 6.666666669e+12 0.08 2.500000002e+12 2.500000002e+12 2.500000002e+12 0.10 3.430288477e+04 3.225217773e+04 3.649610693e+04 0.12 3.425479458e+04 3.210323964e+04 3.655592099e+04 0.14 2.600954704e+04 2.440268945e+04 2.772677372e+04 0.16 2.025276019e+04 1.902173497e+04 2.156737758e+04 0.18 1.608219442e+04 1.512014436e+04 1.710887142e+04 0.20 1.297357414e+04 1.220950602e+04 1.378845547e+04 0.22 1.060353594e+04 9.988482065e+03 1.125911294e+04 0.24 8.762999169e+03 8.262169813e+03 9.296542225e+03 0.26 7.311531493e+03 6.899612084e+03 7.750142944e+03 0.28 6.151823179e+03 5.810026567e+03 6.515604040e+03 0.30 5.214679258e+03 4.928828624e+03 5.518788265e+03 0.32 4.449816539e+03 4.209059870e+03 4.705850428e+03 0.34 3.820014225e+03 3.615939942e+03 4.036956905e+03 0.36 3.297279895e+03 3.123295153e+03 3.482169348e+03 0.38 2.860268825e+03 2.711154304e+03 3.018674361e+03 0.40 2.492506455e+03 2.364092401e+03 2.628875727e+03 0.42 2.181139174e+03 2.070066362e+03 2.299054069e+03 0.44 1.916040809e+03 1.819581974e+03 2.018408477e+03 0.46 1.689163537e+03 1.605088496e+03 1.778360589e+03 0.48 1.494059803e+03 1.420532555e+03 1.572042248e+03 0.50 1.325525846e+03 1.261025350e+03 1.393913693e+03 0.52 1.179332940e+03 1.122591610e+03 1.239475878e+03 0.54 1.052022736e+03 1.001978314e+03 1.105051521e+03 0.56 9.407499862e+02 8.965076129e+02 9.876169304e+02 0.58 8.431606760e+02 8.039627947e+02 8.846717730e+02 0.60 7.572968706e+02 7.224991845e+02 7.941374480e+02 0.62 6.815218833e+02 6.505740334e+02 7.142772150e+02 0.64 6.144610399e+02 5.868909837e+02 6.436330074e+02 0.66 5.549544967e+02 5.303558078e+02 5.809751327e+02 0.68 5.020194405e+02 4.800409266e+02 5.252619936e+02 0.70 4.548196392e+02 4.351568114e+02 4.756076588e+02 0.72 4.126407849e+02 3.950288124e+02 4.312556215e+02 0.74 3.748704294e+02 3.590782937e+02 3.915574581e+02 0.76 3.409815788e+02 3.268072002e+02 3.559553881e+02 0.78 3.105192207e+02 2.977853768e+02 3.239679561e+02 0.80 2.830892096e+02 2.716401031e+02 2.951782277e+02 0.82 2.583490611e+02 2.480474216e+02 2.692240149e+02 0.84 2.360002961e+02 2.267249229e+02 2.457897506e+02 0.86 2.157820487e+02 2.074257195e+02 2.245997071e+02 0.88 1.974657094e+02 1.899333944e+02 2.054123145e+02 0.90 1.808504202e+02 1.740577514e+02 1.880153841e+02 0.92 1.657592723e+02 1.596312268e+02 1.722220770e+02 0.94 1.520360854e+02 1.465058505e+02 1.578674921e+02 0.96 1.395426718e+02 1.345506623e+02 1.448057658e+02 0.98 1.281565041e+02 1.236495102e+02 1.329076020e+02 1.00 1.177687254e+02 1.136991736e+02 1.220581634e+02 1.02 1.081323287e+02 1.043848251e+02 1.120227078e+02 1.04 9.906497818e+01 9.548764320e+01 1.026217411e+02 1.06 9.056029489e+01 8.704697999e+01 9.383203621e+01 1.08 8.260757457e+01 7.908976736e+01 8.562934078e+01 1.10 7.519247056e+01 7.163184930e+01 7.798864398e+01 1.12 6.829764267e+01 6.467939226e+01 7.088442635e+01 1.14 6.190336074e+01 5.823030741e+01 6.429088779e+01 1.16 5.598805830e+01 5.227563739e+01 5.818215403e+01 1.18 5.052883382e+01 4.680087038e+01 5.253246157e+01 1.20 4.550189833e+01 4.178715512e+01 4.731632171e+01 1.22 4.088296979e+01 3.721239908e+01 4.250866427e+01 1.24 3.664761553e+01 3.305224010e+01 3.808496180e+01 1.26 3.277154502e+01 2.928088851e+01 3.402133535e+01 1.28 2.923085588e+01 2.587184145e+01 3.029464278e+01 1.30 2.600223642e+01 2.279847556e+01 2.688255085e+01 1.32 2.306312857e+01 2.003452677e+01 2.376359218e+01 1.34 2.039185486e+01 1.755446762e+01 2.091720849e+01 1.36 1.796771344e+01 1.533379372e+01 1.832378116e+01 1.38 1.577104493e+01 1.334923130e+01 1.596465053e+01 1.40 1.378327483e+01 1.157887724e+01 1.382212506e+01 1.42 1.198693496e+01 1.000228297e+01 1.187948145e+01 1.44 1.036566725e+01 8.600492180e+00 1.012095708e+01 1.46 8.904212819e+00 7.356041786e+00 8.531735514e+00 1.48 7.588389121e+00 6.252934222e+00 7.097926367e+00 1.50 6.405057615e+00 5.276588202e+00 5.806540302e+00 1.52 5.357110081e+00 4.424313237e+00 4.670441892e+00 1.54 4.442353974e+00 3.689771769e+00 3.693525321e+00 1.56 3.642643068e+00 3.055731335e+00 2.852506257e+00 1.58 2.942111241e+00 2.507165085e+00 2.127160889e+00 1.60 2.326939614e+00 2.031031159e+00 1.500003599e+00 1.62 1.785141303e+00 1.616068007e+00 9.559895948e-01 1.64 1.306362942e+00 1.252604925e+00 4.822412635e-01 1.66 8.817020972e-01 9.323870750e-01 6.779699788e-02 1.68 5.035397575e-01 6.484142748e-01 -2.966186940e-01 1.70 1.653870737e-01 3.947928665e-01 -6.188049695e-01 1.72 -1.382544296e-01 1.665999890e-01 -9.052754588e-01 1.74 -4.120199471e-01 -4.024040779e-02 -1.161431205e+00 1.76 -6.597965345e-01 -2.290704501e-01 -1.391716809e+00 1.78 -8.848270248e-01 -4.026007525e-01 -1.599760832e+00 1.80 -1.089803425e+00 -5.630029655e-01 -1.788501451e+00 1.82 -1.276950471e+00 -7.119930514e-01 -1.960298364e+00 1.84 -1.448100015e+00 -8.509058609e-01 -2.117031885e+00 1.86 -1.604756863e+00 -9.807615715e-01 -2.260190149e+00 1.88 -1.748156703e+00 -1.102324526e+00 -2.390945319e+00 1.90 -1.879316711e+00 -1.216154999e+00 -2.510219634e+00 1.92 -1.999079405e+00 -1.322654393e+00 -2.618742141e+00 1.94 -2.108150314e+00 -1.422104361e+00 -2.717096896e+00 1.96 -2.207129981e+00 -1.514700328e+00 -2.805763389e+00 1.98 -2.296540822e+00 -1.600579857e+00 -2.885149928e+00 2.00 -2.376849321e+00 -1.679846319e+00 -2.955620687e+00 2.02 -2.448484039e+00 -1.752588271e+00 -3.017517072e+00 2.04 -2.511849875e+00 -1.818894959e+00 -3.071174047e+00 2.06 -2.567339006e+00 -1.878868328e+00 -3.116932027e+00 2.08 -2.615338918e+00 -1.932631918e+00 -3.155144908e+00 2.10 -2.656237893e+00 -1.980336991e+00 -3.186184777e+00 2.12 -2.690428335e+00 -2.022166239e+00 -3.210443805e+00 2.14 -2.718308250e+00 -2.058335379e+00 -3.228333813e+00 2.16 -2.740281221e+00 -2.089092960e+00 -3.240283955e+00 2.18 -2.756755157e+00 -2.114718643e+00 -3.246736927e+00 2.20 -2.768140099e+00 -2.135520249e+00 -3.248144100e+00 2.22 -2.774845334e+00 -2.151829806e+00 -3.244959910e+00 2.24 -2.777276049e+00 -2.163998859e+00 -3.237635858e+00 2.26 -2.775829740e+00 -2.172393225e+00 -3.226614375e+00 2.28 -2.770892555e+00 -2.177387434e+00 -3.212322841e+00 2.30 -2.762835748e+00 -2.179359012e+00 -3.195167970e+00 2.32 -2.752012386e+00 -2.178682793e+00 -3.175530760e+00 2.34 -2.738754432e+00 -2.175725404e+00 -3.153762175e+00 2.36 -2.723370312e+00 -2.170840052e+00 -3.130179700e+00 2.38 -2.706143042e+00 -2.164361746e+00 -3.105064854e+00 2.40 -2.687328978e+00 -2.156603040e+00 -3.078661751e+00 2.42 -2.667157231e+00 -2.147850392e+00 -3.051176736e+00 2.44 -2.645829754e+00 -2.138361193e+00 -3.022779111e+00 2.46 -2.623522108e+00 -2.128361534e+00 -2.993602926e+00 2.48 -2.600384878e+00 -2.118044723e+00 -2.963749783e+00 2.50 -2.576545686e+00 -2.107570587e+00 -2.933292561e+00 2.52 -2.552111737e+00 -2.097065546e+00 -2.902279955e+00 2.54 -2.527172811e+00 -2.086623448e+00 -2.870741672e+00 2.56 -2.501804585e+00 -2.076307125e+00 -2.838694108e+00 2.58 -2.476072150e+00 -2.066150621e+00 -2.806146295e+00 2.60 -2.450033571e+00 -2.056162025e+00 -2.773105879e+00 2.62 -2.423743322e+00 -2.046326823e+00 -2.739584847e+00 2.64 -2.397255377e+00 -2.036611658e+00 -2.705604704e+00 2.66 -2.370625768e+00 -2.026968397e+00 -2.671200761e+00 2.68 -2.343914336e+00 -2.017338351e+00 -2.636425174e+00 2.70 -2.317185446e+00 -2.007656496e+00 -2.601348321e+00 2.72 -2.290507358e+00 -1.997855544e+00 -2.566058097e+00 2.74 -2.263949956e+00 -1.987869652e+00 -2.530656661e+00 2.76 -2.237580521e+00 -1.977637579e+00 -2.495254145e+00 2.78 -2.211457181e+00 -1.967105065e+00 -2.459958798e+00 2.80 -2.185619678e+00 -1.956226202e+00 -2.424863006e+00 2.82 -2.160079035e+00 -1.944963681e+00 -2.390026952e+00 2.84 -2.134826049e+00 -1.933289315e+00 -2.355484478e+00 2.86 -2.109847913e+00 -1.921184330e+00 -2.321261267e+00 2.88 -2.085130325e+00 -1.908638387e+00 -2.287377418e+00 2.90 -2.060657893e+00 -1.895648533e+00 -2.253848089e+00 2.92 -2.036414505e+00 -1.882218229e+00 -2.220684097e+00 2.94 -2.012383651e+00 -1.868356451e+00 -2.187892464e+00 2.96 -1.988548722e+00 -1.854076843e+00 -2.155476933e+00 2.98 -1.964893260e+00 -1.839396950e+00 -2.123438439e+00 3.00 -1.941401182e+00 -1.824337502e+00 -2.091775536e+00 3.02 -1.918056982e+00 -1.808921754e+00 -2.060484796e+00 3.04 -1.894845886e+00 -1.793174896e+00 -2.029561173e+00 3.06 -1.871753994e+00 -1.777123495e+00 -1.998998322e+00 3.08 -1.848768395e+00 -1.760795007e+00 -1.968788904e+00 3.10 -1.825877251e+00 -1.744217334e+00 -1.938924847e+00 3.12 -1.803069875e+00 -1.727418412e+00 -1.909397585e+00 3.14 -1.780336764e+00 -1.710425866e+00 -1.880198269e+00 3.16 -1.757669645e+00 -1.693266694e+00 -1.851317955e+00 3.18 -1.735061476e+00 -1.675966991e+00 -1.822747764e+00 3.20 -1.712506444e+00 -1.658551709e+00 -1.794479021e+00 3.22 -1.689999958e+00 -1.641044461e+00 -1.766503379e+00 3.24 -1.667538612e+00 -1.623467355e+00 -1.738812914e+00 3.26 -1.645120141e+00 -1.605840855e+00 -1.711400203e+00 3.28 -1.622743379e+00 -1.588183674e+00 -1.684258403e+00 3.30 -1.600408197e+00 -1.570512698e+00 -1.657381282e+00 3.32 -1.578115439e+00 -1.552842932e+00 -1.630763262e+00 3.34 -1.555866845e+00 -1.535187472e+00 -1.604399442e+00 3.36 -1.533664978e+00 -1.517557496e+00 -1.578285608e+00 3.38 -1.511513138e+00 -1.499962282e+00 -1.552418224e+00 3.40 -1.489415282e+00 -1.482409237e+00 -1.526794423e+00 3.42 -1.467375936e+00 -1.464903952e+00 -1.501411990e+00 3.44 -1.445400105e+00 -1.447450270e+00 -1.476269332e+00 3.46 -1.423493189e+00 -1.430050362e+00 -1.451365442e+00 3.48 -1.401660894e+00 -1.412704800e+00 -1.426699859e+00 3.50 -1.379909139e+00 -1.395412678e+00 -1.402272619e+00 3.52 -1.358243980e+00 -1.378171747e+00 -1.378084208e+00 3.54 -1.336671526e+00 -1.360978543e+00 -1.354135505e+00 3.56 -1.315197876e+00 -1.343828403e+00 -1.330427728e+00 3.58 -1.293829042e+00 -1.326715715e+00 -1.306962376e+00 3.60 -1.272570823e+00 -1.309634130e+00 -1.283741177e+00 3.62 -1.251428792e+00 -1.292576417e+00 -1.260766016e+00 3.64 -1.230408308e+00 -1.275534891e+00 -1.238038863e+00 3.66 -1.209514332e+00 -1.258501541e+00 -1.215561728e+00 3.68 -1.188751359e+00 -1.241467797e+00 -1.193336633e+00 3.70 -1.168123646e+00 -1.224425413e+00 -1.171365558e+00 3.72 -1.147634829e+00 -1.207365625e+00 -1.149650265e+00 3.74 -1.127288030e+00 -1.190280378e+00 -1.128192368e+00 3.76 -1.107086136e+00 -1.173161349e+00 -1.106993403e+00 3.78 -1.087031034e+00 -1.156001220e+00 -1.086054407e+00 3.80 -1.067124708e+00 -1.138792520e+00 -1.065376238e+00 3.82 -1.047367913e+00 -1.121529353e+00 -1.044959531e+00 3.84 -1.027761669e+00 -1.104205361e+00 -1.024804172e+00 3.86 -1.008305630e+00 -1.086816629e+00 -1.004910237e+00 3.88 -9.890000261e-01 -1.069358413e+00 -9.852766584e-01 3.90 -9.698433511e-01 -1.051828639e+00 -9.659027298e-01 3.92 -9.508353096e-01 -1.034225534e+00 -9.467864356e-01 3.94 -9.319733867e-01 -1.016547890e+00 -9.279262947e-01 3.96 -9.132565975e-01 -9.987981015e-01 -9.093191666e-01 3.98 -8.946824253e-01 -9.809766758e-01 -8.909630100e-01 4.00 -8.762481415e-01 -9.630870581e-01 -8.728534208e-01 4.02 -8.579529135e-01 -9.451361432e-01 -8.549877539e-01 4.04 -8.397923199e-01 -9.271273834e-01 -8.373609018e-01 4.06 -8.217647135e-01 -9.090682636e-01 -8.199685031e-01 4.08 -8.038694683e-01 -8.909707324e-01 -8.028067585e-01 4.10 -7.861012866e-01 -8.728426450e-01 -7.858683956e-01 4.12 -7.684595754e-01 -8.546927526e-01 -7.691497938e-01 4.14 -7.509459384e-01 -8.365367067e-01 -7.526452937e-01 4.16 -7.335545579e-01 -8.183927740e-01 -7.363465792e-01 4.18 -7.162848872e-01 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